7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline

C43H39ClN2 — CID 174996631

IUPAC7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline
SMILESCc1cc(C)cc(-c2ccc3ccc(-c4ccc(C(C)C)cc4)cc3n2)c1.Cc1cc(C)cc(-c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C26H25N.C17H14ClN/c1-17(2)20-5-7-21(8-6-20)23-10-9-22-11-12-25(27-26(22)16-23)24-14-18(3)13-19(4)15-24;1-11-7-12(2)9-14(8-11)16-6-4-13-3-5-15(18)10-17(13)19-16/h5-17H,1-4H3;3-10H,1-2H3
InChIKeyUBOQIDNQJRJFQR-UHFFFAOYSA-N
MW619.25 g/mol
LogP12.48
Rot. Bonds4

About 7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline

7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline (PubChem CID 174996631) has the molecular formula C43H39ClN2 and a molecular weight of 619.25 g/mol. Its IUPAC name is 7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline.

Molecular Properties

Compound Name7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline
PubChem CID174996631
Molecular FormulaC43H39ClN2
Molecular Weight619.25 g/mol
Exact Mass618.28
IUPAC Name7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline
SMILESCc1cc(C)cc(-c2ccc3ccc(-c4ccc(C(C)C)cc4)cc3n2)c1.Cc1cc(C)cc(-c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C26H25N.C17H14ClN/c1-17(2)20-5-7-21(8-6-20)23-10-9-22-11-12-25(27-26(22)16-23)24-14-18(3)13-19(4)15-24;1-11-7-12(2)9-14(8-11)16-6-4-13-3-5-15(18)10-17(13)19-16/h5-17H,1-4H3;3-10H,1-2H3
InChIKeyUBOQIDNQJRJFQR-UHFFFAOYSA-N
XLogP12.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.25
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline?
The IUPAC name of 7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline (CID 174996631) is 7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline.
What is the SMILES notation for 7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline?
The canonical SMILES for 7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline is Cc1cc(C)cc(-c2ccc3ccc(-c4ccc(C(C)C)cc4)cc3n2)c1.Cc1cc(C)cc(-c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline?
The InChIKey is UBOQIDNQJRJFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N.C17H14ClN/c1-17(2)20-5-7-21(8-6-20)23-10-9-22-11-12-25(27-26(22)16-23)24-14-18(3)13-19(4)15-24;1-11-7-12(2)9-14(8-11)16-6-4-13-3-5-15(18)10-17(13)19-16/h5-17H,1-4H3;3-10H,1-2H3.
What are the key properties of 7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline?
7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline has a molecular weight of 619.25 g/mol, XLogP of 12.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(3,5-dimethylphenyl)quinoline;2-(3,5-dimethylphenyl)-7-(4-propan-2-ylphenyl)quinoline is sourced from PubChem (CID 174996631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).